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85409-36-5

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Basic Information
CAS No.: 85409-36-5
Name: CITRONELLYL-2-METHYLBUTYRATE
Molecular Structure:
Molecular Structure of 85409-36-5 (CITRONELLYL-2-METHYLBUTYRATE)
Formula: C15H28O2
Molecular Weight: 240.38
Synonyms: Butanoicacid, 2-methyl-, 3,7-dimethyl-6-octenyl ester (9CI);3,7-Dimethyloct-6-enyl 2-methylbutyrate;Citronellyl 2-methylbutyrate;
EINECS: 287-104-1
Density: 0.877 g/cm3
Boiling Point: 307.1 °C at 760 mmHg
Flash Point: 91.2 °C
PSA: 26.30000
LogP: 4.34830
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  • Butanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester

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    Butanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester

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  • CITRONELLYL-2-METHYLBUTYRATE

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    CITRONELLYL-2-METHYLBUTYRATE

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Specification

The Butanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, with the CAS registry number 85409-36-5, is also known as Citronellyl 2-methylbutyrate. Its EINECS number is 287-104-1. This chemical's molecular formula is C15H28O2 and molecular weight is 240.38. What's more, its IUPAC name is 3,7-dimethyloct-6-enyl 2-methylbutanoate. 

Physical properties of Butanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester are: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.69; (4)ACD/LogD (pH 7.4): 5.69; (5)ACD/BCF (pH 5.5): 12382.05; (6)ACD/BCF (pH 7.4): 12382.05; (7)ACD/KOC (pH 5.5): 29594.4; (8)ACD/KOC (pH 7.4): 29594.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 73.13 cm3; (15)Molar Volume: 273.7 cm3; (16)Polarizability: 28.99×10-24cm3; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.877 g/cm3; (19)Flash Point: 91.2 °C; (20)Enthalpy of Vaporization: 54.77 kJ/mol; (21)Boiling Point: 307.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000738 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)C(=O)OCCC(C)CCC=C(C)C
(2)InChI: InChI=1S/C15H28O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,13-14H,6-7,9-11H2,1-5H3
(3)InChIKey: VLUIZCDJJSDSKM-UHFFFAOYSA-N